smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)nc(C)n1 ZINC000006088954 193878567 /nfs/dbraw/zinc/87/85/67/193878567.db2.gz KHCWYLMULALUQE-UHFFFAOYSA-N 0 2 426.498 3.220 50 0 IGAALN COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccc(C)cc2)c(=O)[nH]1 ZINC000012348194 524229530 /nfs/dbraw/zinc/22/95/30/524229530.db2.gz ZHTNVSOFBUVFIF-UHFFFAOYSA-N 0 2 430.917 3.457 50 0 IGAALN COc1ccc(NS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCCCCC2)c(OC)c1 ZINC000021154383 524683321 /nfs/dbraw/zinc/68/33/21/524683321.db2.gz RCHBGQWKIYJDPF-UHFFFAOYSA-N 0 2 449.573 3.476 50 0 IGAALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3C)cc2)n1 ZINC000000683130 555538661 /nfs/dbraw/zinc/53/86/61/555538661.db2.gz MFLULDOMSOCTLS-UHFFFAOYSA-N 0 2 432.527 3.003 50 0 IGAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1 ZINC000002765843 555814058 /nfs/dbraw/zinc/81/40/58/555814058.db2.gz DUYWLYDWYZXABO-UHFFFAOYSA-N 0 2 440.938 3.023 50 0 IGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(C)c(C)s3)cc2)nc(OC)n1 ZINC000002731370 556134507 /nfs/dbraw/zinc/13/45/07/556134507.db2.gz YDWFAHFIQCIMNH-UHFFFAOYSA-N 0 2 448.526 3.225 50 0 IGAALN CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)cc1 ZINC000008636714 556194711 /nfs/dbraw/zinc/19/47/11/556194711.db2.gz DUPLDEZUFPLKPT-UHFFFAOYSA-N 0 2 436.536 3.340 50 0 IGAALN COC(=O)c1cc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)c(Br)s1 ZINC000032585719 556405146 /nfs/dbraw/zinc/40/51/46/556405146.db2.gz BXXLSCOIESDDFW-UHFFFAOYSA-N 0 2 433.305 3.056 50 0 IGAALN CCCCN(C)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000014247757 556407488 /nfs/dbraw/zinc/40/74/88/556407488.db2.gz OIRCOOYZZGTDSJ-SFHVURJKSA-N 0 2 430.574 3.371 50 0 IGAALN CCCCN(C)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000014247757 556407491 /nfs/dbraw/zinc/40/74/91/556407491.db2.gz OIRCOOYZZGTDSJ-SFHVURJKSA-N 0 2 430.574 3.371 50 0 IGAALN O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)c(=O)[nH]1)Nc1ccc2c(c1)CCC2 ZINC000032836360 556418260 /nfs/dbraw/zinc/41/82/60/556418260.db2.gz IQHMYYTXLIVIMB-UHFFFAOYSA-N 0 2 436.493 3.235 50 0 IGAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccccc2)cc1 ZINC000013134487 556482653 /nfs/dbraw/zinc/48/26/53/556482653.db2.gz STGDZGNAYCWQPE-LJQANCHMSA-N 0 2 436.537 3.039 50 0 IGAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccccc2)cc1 ZINC000013134487 556482655 /nfs/dbraw/zinc/48/26/55/556482655.db2.gz STGDZGNAYCWQPE-LJQANCHMSA-N 0 2 436.537 3.039 50 0 IGAALN CC[C@@H](C)NC(=O)c1ccc(Cn2c(=O)c3ccc(C(=O)OC)cc3[nH]c2=S)cc1 ZINC000032959333 556546282 /nfs/dbraw/zinc/54/62/82/556546282.db2.gz JGWFVHOUTSAQPO-CYBMUJFWSA-N 0 2 425.510 3.048 50 0 IGAALN O=C1N[C@H](c2cccc(Cl)c2Cl)C(=C(O)c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000015906324 556562800 /nfs/dbraw/zinc/56/28/00/556562800.db2.gz DCLCYDQQKLNUDF-KFNAQCHYSA-N 0 2 434.201 3.492 50 0 IGAALN COCCCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC000016216655 556591947 /nfs/dbraw/zinc/59/19/47/556591947.db2.gz IFNQGBOVJPNNKG-UHFFFAOYSA-N 0 2 443.978 3.472 50 0 IGAALN COc1ccccc1-c1cc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)n[nH]1 ZINC000079015918 556736853 /nfs/dbraw/zinc/73/68/53/556736853.db2.gz NIBSPSXGPHTFNI-CYBMUJFWSA-N 0 2 426.498 3.184 50 0 IGAALN CCC(NCc1cc(OC)cc(OC)c1)=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000020292114 557006016 /nfs/dbraw/zinc/00/60/16/557006016.db2.gz XROCWJLCXFIGQD-VHEBQXMUSA-N 0 2 443.887 3.394 50 0 IGAALN COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3nc(C)cc(C)n3)n2)CC1 ZINC000049029455 557089018 /nfs/dbraw/zinc/08/90/18/557089018.db2.gz PTPPLEBGZZLOKM-UHFFFAOYSA-N 0 2 438.557 3.193 50 0 IGAALN O=C(N[C@@H]1CCN(c2nccs2)C1)c1cccc(NS(=O)(=O)c2ccccc2F)c1 ZINC000206811239 557162337 /nfs/dbraw/zinc/16/23/37/557162337.db2.gz HPPWQMZKXPHOID-MRXNPFEDSA-N 0 2 446.529 3.092 50 0 IGAALN CCOC(=O)[C@@H](C(=O)CSc1nnc(N2CCCCC2)n1C1CC1)c1nc(C)cs1 ZINC000100930197 557202410 /nfs/dbraw/zinc/20/24/10/557202410.db2.gz JWOOIEGIPPJKJE-INIZCTEOSA-N 0 2 449.602 3.376 50 0 IGAALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1ccc(Cl)cc1 ZINC000101456056 557286662 /nfs/dbraw/zinc/28/66/62/557286662.db2.gz FDVRDOXGVRBIAZ-QGZVFWFLSA-N 0 2 430.892 3.098 50 0 IGAALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@@H]1c1ccc(Cl)cc1 ZINC000101456056 557286663 /nfs/dbraw/zinc/28/66/63/557286663.db2.gz FDVRDOXGVRBIAZ-QGZVFWFLSA-N 0 2 430.892 3.098 50 0 IGAALN CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccc4c(c3)OCO4)C2)c(O)[nH]c1=S ZINC000101495588 557289099 /nfs/dbraw/zinc/28/90/99/557289099.db2.gz RSEKFEBVQRHIJH-CQSZACIVSA-N 0 2 444.513 3.228 50 0 IGAALN CCCCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=S ZINC000101495588 557289102 /nfs/dbraw/zinc/28/91/02/557289102.db2.gz RSEKFEBVQRHIJH-CQSZACIVSA-N 0 2 444.513 3.228 50 0 IGAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)cc1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000004035068 562941072 /nfs/dbraw/zinc/94/10/72/562941072.db2.gz YGUYYFOSWIAMLT-QGZVFWFLSA-N 0 2 441.488 3.084 50 0 IGAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)NCc3ccccn3)c(=O)c2cc1OCC ZINC000015895057 563018328 /nfs/dbraw/zinc/01/83/28/563018328.db2.gz NRKUXEUZAQGGDM-UHFFFAOYSA-N 0 2 442.541 3.348 50 0 IGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1csc(-c2cnccn2)n1 ZINC000044123345 568748359 /nfs/dbraw/zinc/74/83/59/568748359.db2.gz FGGPEIDIBPTQOT-UHFFFAOYSA-N 0 2 444.523 3.110 50 0 IGAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)NCc3ccc(C(F)(F)F)cc3)C2=O)cc1 ZINC000001407408 568787100 /nfs/dbraw/zinc/78/71/00/568787100.db2.gz OYUFOGUXRUECAO-SFQUDFHCSA-N 0 2 433.386 3.361 50 0 IGAALN CC(NCc1cccc(F)c1)=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000001407435 568787242 /nfs/dbraw/zinc/78/72/42/568787242.db2.gz NTMHYSNSCVVDIN-LFIBNONCSA-N 0 2 432.249 3.235 50 0 IGAALN CCOc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)cc1 ZINC000015720728 568811567 /nfs/dbraw/zinc/81/15/67/568811567.db2.gz TYURBQLMAIFYLG-UHFFFAOYSA-N 0 2 443.506 3.139 50 0 IGAALN CCOC(=O)c1ccccc1NC(=O)CSc1[nH]c2ccccc2c(=O)c1C(=O)OC ZINC000015731529 568814802 /nfs/dbraw/zinc/81/48/02/568814802.db2.gz FGWHWTJMUSUCLA-UHFFFAOYSA-N 0 2 440.477 3.222 50 0 IGAALN COc1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1OC ZINC000238900226 568910303 /nfs/dbraw/zinc/91/03/03/568910303.db2.gz IANOFGIXLFMBEJ-JKIFEVAISA-N 0 2 446.472 3.034 50 0 IGAALN CCOC(=O)N1CCN([C@@H](c2cccc(F)c2)C2Sc3nc(CC)nn3C2=O)CC1 ZINC000016690222 568938570 /nfs/dbraw/zinc/93/85/70/568938570.db2.gz PSZMNVJBYXGJFQ-INIZCTEOSA-N 0 2 433.509 3.061 50 0 IGAALN CC(=O)c1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc1 ZINC000065097334 569103660 /nfs/dbraw/zinc/10/36/60/569103660.db2.gz MXKLCPFESUONDS-UHFFFAOYSA-N 0 2 446.510 3.038 50 0 IGAALN Cc1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)c(C)c1 ZINC000065097406 569103884 /nfs/dbraw/zinc/10/38/84/569103884.db2.gz UCNPLHDUYMKZAB-UHFFFAOYSA-N 0 2 432.527 3.452 50 0 IGAALN Cc1ccc(NS(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)cs2)cc1C ZINC000065098816 569104432 /nfs/dbraw/zinc/10/44/32/569104432.db2.gz HTLBNZDZXQNYQL-UHFFFAOYSA-N 0 2 432.527 3.452 50 0 IGAALN COc1ccc([C@@H](CC(=O)NCCc2c[nH+]c[nH]2)c2c([O-])c3ccccc3oc2=O)cc1 ZINC000253470527 569282425 /nfs/dbraw/zinc/28/24/25/569282425.db2.gz BHKFQDQXHCWJGW-LJQANCHMSA-N 0 2 433.464 3.111 50 0 IGAALN COc1ccc([C@@H](CC(=O)NCCc2c[nH]c[nH+]2)c2c([O-])c3ccccc3oc2=O)cc1 ZINC000253470527 569282426 /nfs/dbraw/zinc/28/24/26/569282426.db2.gz BHKFQDQXHCWJGW-LJQANCHMSA-N 0 2 433.464 3.111 50 0 IGAALN CS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Br)cc3)sc2c1 ZINC000002620077 569410836 /nfs/dbraw/zinc/41/08/36/569410836.db2.gz FTMGJXGBRKPRLI-UHFFFAOYSA-N 0 2 447.357 3.263 50 0 IGAALN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(O)nc([O-])n(-c2ccccc2Cl)c1=O ZINC000008994950 569495536 /nfs/dbraw/zinc/49/55/36/569495536.db2.gz YBWOHWXRSHFPLV-IBGZPJMESA-N 0 2 438.871 3.022 50 0 IGAALN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])nc(O)n(-c2ccccc2Cl)c1=O ZINC000008994950 569495537 /nfs/dbraw/zinc/49/55/37/569495537.db2.gz YBWOHWXRSHFPLV-IBGZPJMESA-N 0 2 438.871 3.022 50 0 IGAALN CC[N@@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)nc([O-])n(-c2ccccc2OC)c1=O ZINC000009041530 569497562 /nfs/dbraw/zinc/49/75/62/569497562.db2.gz UNAIEYGZQPBWKT-OAQYLSRUSA-N 0 2 432.480 3.101 50 0 IGAALN CC[N@H+]1CCc2c3ccccc3[nH]c2[C@H]1c1c(O)nc([O-])n(-c2ccccc2OC)c1=O ZINC000009041530 569497563 /nfs/dbraw/zinc/49/75/63/569497563.db2.gz UNAIEYGZQPBWKT-OAQYLSRUSA-N 0 2 432.480 3.101 50 0 IGAALN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCC4)c(=O)c3c2)cc1 ZINC000009680102 569560129 /nfs/dbraw/zinc/56/01/29/569560129.db2.gz ZTSUPYSGMPVPLO-UHFFFAOYSA-N 0 2 425.510 3.127 50 0 IGAALN CCC(Nc1cc(OC)ccc1OC)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000009433942 132317324 /nfs/dbraw/zinc/31/73/24/132317324.db2.gz BBKVKJVVCYTHDA-KNTRCKAVSA-N 0 2 425.441 3.071 50 0 IGAALN CN([C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1)S(=O)(=O)c1ccsc1C(=O)[O-] ZINC000012604455 523623507 /nfs/dbraw/zinc/62/35/07/523623507.db2.gz FIYSBRQBXQCCCF-CQSZACIVSA-N 0 2 425.919 3.243 50 0 IGAALN COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)[nH]c2=O)cc1 ZINC000012348356 524167808 /nfs/dbraw/zinc/16/78/08/524167808.db2.gz PCQMNGPIRRABNI-UHFFFAOYSA-N 0 2 434.880 3.288 50 0 IGAALN COc1ccc([C@@H](c2sc3ncnn3c2[O-])N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022031217 525214522 /nfs/dbraw/zinc/21/45/22/525214522.db2.gz MJQAIEKSHISPAN-FQEVSTJZSA-N 0 2 435.553 3.412 50 0 IGAALN COc1ccc([C@H](c2sc3ncnn3c2[O-])N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022031219 525382592 /nfs/dbraw/zinc/38/25/92/525382592.db2.gz MJQAIEKSHISPAN-HXUWFJFHSA-N 0 2 435.553 3.412 50 0 IGAALN O=S(=O)(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1cc(Cl)sc1Cl ZINC000012584179 527249989 /nfs/dbraw/zinc/24/99/89/527249989.db2.gz HLWHBKOMTDWJAZ-UHFFFAOYSA-N 0 2 427.356 3.296 50 0 IGAALN CCOc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000000957105 555590652 /nfs/dbraw/zinc/59/06/52/555590652.db2.gz MMBILYMNMRPESJ-UHFFFAOYSA-N 0 2 433.511 3.360 50 0 IGAALN CCSc1nnc(NC(=O)C[C@@H](NC(=O)C(F)(F)F)c2ccc(OC)cc2)s1 ZINC000002758312 555811758 /nfs/dbraw/zinc/81/17/58/555811758.db2.gz AUBUIMVFQFZXBV-LLVKDONJSA-N 0 2 434.465 3.407 50 0 IGAALN CCOc1ccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)cc1OC ZINC000034766361 555906837 /nfs/dbraw/zinc/90/68/37/555906837.db2.gz FAMYQBGTOWGBGP-UHFFFAOYSA-N 0 2 436.512 3.333 50 0 IGAALN COc1cc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)ccc1OCC1CCC1 ZINC000034767368 555907195 /nfs/dbraw/zinc/90/71/95/555907195.db2.gz WFQRJLCHUCPESZ-UHFFFAOYSA-N 0 2 449.511 3.076 50 0 IGAALN Cc1ccc(-c2nnc(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]2)cc1Cl ZINC000034767820 555907568 /nfs/dbraw/zinc/90/75/68/555907568.db2.gz VGYAYWSGWXMUSI-UHFFFAOYSA-N 0 2 426.860 3.184 50 0 IGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)ncn1 ZINC000002738247 556132455 /nfs/dbraw/zinc/13/24/55/556132455.db2.gz BHAQZNZNQFFYPU-UHFFFAOYSA-N 0 2 442.497 3.326 50 0 IGAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCc1ccccn1 ZINC000002974417 556152917 /nfs/dbraw/zinc/15/29/17/556152917.db2.gz IXIUJLZKRHTCMT-UHFFFAOYSA-N 0 2 426.498 3.060 50 0 IGAALN Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000008626540 556193536 /nfs/dbraw/zinc/19/35/36/556193536.db2.gz RLGHNRZURYQWHQ-UHFFFAOYSA-N 0 2 429.372 3.414 50 0 IGAALN Cc1cccnc1NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000032735816 556305527 /nfs/dbraw/zinc/30/55/27/556305527.db2.gz GHKNHFDKTQFKBK-QGZVFWFLSA-N 0 2 437.525 3.065 50 0 IGAALN Cc1cccnc1NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000032735816 556305531 /nfs/dbraw/zinc/30/55/31/556305531.db2.gz GHKNHFDKTQFKBK-QGZVFWFLSA-N 0 2 437.525 3.065 50 0 IGAALN CCCCN(C)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000014247759 556407515 /nfs/dbraw/zinc/40/75/15/556407515.db2.gz OIRCOOYZZGTDSJ-GOSISDBHSA-N 0 2 430.574 3.371 50 0 IGAALN CCCCN(C)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000014247759 556407518 /nfs/dbraw/zinc/40/75/18/556407518.db2.gz OIRCOOYZZGTDSJ-GOSISDBHSA-N 0 2 430.574 3.371 50 0 IGAALN O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)c(=O)[nH]1)Nc1ccc(Cl)cc1 ZINC000032836351 556418133 /nfs/dbraw/zinc/41/81/33/556418133.db2.gz FZHSDCGPQHUJFX-UHFFFAOYSA-N 0 2 430.873 3.400 50 0 IGAALN CSc1ncc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)n1-c1ccc(F)cc1 ZINC000030032188 556490316 /nfs/dbraw/zinc/49/03/16/556490316.db2.gz MJWMZEHMLZYLFE-UHFFFAOYSA-N 0 2 429.502 3.304 50 0 IGAALN COc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=Nc2nc(NS(C)(=O)=O)nn21 ZINC000100636301 556637643 /nfs/dbraw/zinc/63/76/43/556637643.db2.gz BQFSDRTVPIZZRB-MRXNPFEDSA-N 0 2 431.905 3.368 50 0 IGAALN Cc1[nH]nc2c1[C@@H](c1cc(Br)c(O)c(Br)c1)C1C(=O)OCC1=N2 ZINC000020086575 556979041 /nfs/dbraw/zinc/97/90/41/556979041.db2.gz AVMBIIFMZLMEBS-LLVKDONJSA-N 0 2 441.079 3.317 50 0 IGAALN CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)c(Br)c1 ZINC000028196766 557001231 /nfs/dbraw/zinc/00/12/31/557001231.db2.gz MRNTYPYNUURBNF-UHFFFAOYSA-N 0 2 444.303 3.444 50 0 IGAALN COc1cccc(NS(=O)(=O)c2cc(-c3n[nH]cc3C(=O)N3CCCC3)oc2C)c1 ZINC000097940847 557453340 /nfs/dbraw/zinc/45/33/40/557453340.db2.gz DNWLDLAROWKSBB-UHFFFAOYSA-N 0 2 430.486 3.024 50 0 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